4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide

C13H15N5O2S2 — CID 10131914

IUPAC4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide
SMILESCN1CCN(C(=S)Nc2nc3ccc([N+](=O)[O-])cc3s2)CC1
InChIInChI=1S/C13H15N5O2S2/c1-16-4-6-17(7-5-16)13(21)15-12-14-10-3-2-9(18(19)20)8-11(10)22-12/h2-3,8H,4-7H2,1H3,(H,14,15,21)
InChIKeyBXEKOCCRIIQZNU-UHFFFAOYSA-N
MW337.43 g/mol
LogP2.15
Rot. Bonds2

About 4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide

4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide (PubChem CID 10131914) has the molecular formula C13H15N5O2S2 and a molecular weight of 337.43 g/mol. Its IUPAC name is 4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide
PubChem CID10131914
Molecular FormulaC13H15N5O2S2
Molecular Weight337.43 g/mol
Exact Mass337.07
IUPAC Name4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide
SMILESCN1CCN(C(=S)Nc2nc3ccc([N+](=O)[O-])cc3s2)CC1
InChIInChI=1S/C13H15N5O2S2/c1-16-4-6-17(7-5-16)13(21)15-12-14-10-3-2-9(18(19)20)8-11(10)22-12/h2-3,8H,4-7H2,1H3,(H,14,15,21)
InChIKeyBXEKOCCRIIQZNU-UHFFFAOYSA-N
XLogP2.15
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(6-nitro-1,3-benzothiazol-2-yl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide
CID 85336779
1-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-piperidin-1-ylethyl)thiourea
CID 10270215
N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 108743869
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
1-[(2S)-1-hydroxypropan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea
CID 58681271
1-cyclopropyl-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549225
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
CID 75202437
CID 75202437
1-[2-(4-aminophenyl)ethyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea
CID 23549155
3-chloro-4-methyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 19631609
(3R)-1-tert-butyl-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 9352493
1-[4-(diethylamino)butyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea
CID 10293221

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide?
The IUPAC name of 4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide (CID 10131914) is 4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide?
The canonical SMILES for 4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide is CN1CCN(C(=S)Nc2nc3ccc([N+](=O)[O-])cc3s2)CC1.
What is the InChIKey of 4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide?
The InChIKey is BXEKOCCRIIQZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S2/c1-16-4-6-17(7-5-16)13(21)15-12-14-10-3-2-9(18(19)20)8-11(10)22-12/h2-3,8H,4-7H2,1H3,(H,14,15,21).
What are the key properties of 4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide?
4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide has a molecular weight of 337.43 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 10131914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).